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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy |
Cation | Neutral | Difference | Vertical | Difference | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -113.4856555 | -113.7924484 | 0.3067930 | 0.0000000 | 113.7924484 | ||||||
cm-1 | 3459.9 | 2752.3 | 707.6 | ||||||||
eV | -3088.102 | 0.429 | -3087.673 | -3096.450 | 0.341 | -3096.109 | 8.348 | 0.088 | 8.436 | 0.000 | 3096.450 |